(5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H29N3O2S2 — CID 23473510

About (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473510) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23473510
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOCCCN1C(=O)/C(=C/c2cc3cccc(C)c3nc2N2CCCCC2)SC1=S
• InChI: InChI=1S/C24H29N3O2S2/c1-3-29-14-8-13-27-23(28)20(31-24(27)30)16-19-15-18-10-7-9-17(2)21(18)25-22(19)26-11-5-4-6-12-26/h7,9-10,15-16H,3-6,8,11-14H2,1-2H3/b20-16-
• InChIKey: ILPWJABJJPFCEX-SILNSSARSA-N
• XLogP: 5.16
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473510) is (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOCCCN1C(=O)/C(=C/c2cc3cccc(C)c3nc2N2CCCCC2)SC1=S.

What is the InChIKey of (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ILPWJABJJPFCEX-SILNSSARSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-3-29-14-8-13-27-23(28)20(31-24(27)30)16-19-15-18-10-7-9-17(2)21(18)25-22(19)26-11-5-4-6-12-26/h7,9-10,15-16H,3-6,8,11-14H2,1-2H3/b20-16-.

What are the key properties of (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.65 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).